Gaussian 09 GINC-KIMIK2021 CBGUSER 000039955 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 323.18200959999973 0 1 AuxInfo=1/0/N:17,23,21,22,13,15,19,12,8,9,16,20,10,11,14,18,24,1,2,3,7,5,6,4/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,23.1/rA:36FFFOOO1N2CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s4s10;s9s10;s9;s4s7;s11s13;s14;s8;s5s6s8;s16;s19;s16;s20;s21s22;s1s2s3s20;s8;s12;s13;s15;s17;s17;s17;s19;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17061.inp" -scrdir="/scratch/" chk=000039955.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 5 6 7 7 8 8 8 8 9 9 10 10 11 12 13 13 14 15 16 16 17 17 17 19 19 20 20 21 21 22 22 23 24 24 24 11 14 18 36 18 10 14 9 17 18 25 12 13 11 12 15 26 15 27 16 28 19 21 29 30 31 20 32 22 24 23 33 23 34 35 1.366 1.3659 1.3649 1.3656 1.3625 1.3593 0.9809 1.2242 1.374 1.315 1.4935 1.5414 1.532 1.0988 1.4024 1.4003 1.3871 1.4023 1.3894 1.0851 1.399 1.0881 1.4368 1.0829 1.3977 1.3979 1.0956 1.0958 1.0954 1.395 1.0882 1.395 1.4914 1.3947 1.0872 1.3949 1.0865 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 18 10 9 9 9 17 17 18 8 8 12 7 7 11 4 4 10 9 9 10 9 9 15 4 4 7 11 11 13 14 14 19 8 8 8 29 29 30 5 5 6 16 16 20 19 19 22 16 16 23 20 20 23 21 21 22 1 1 1 2 2 3 4 5 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 14 36 14 17 18 25 18 25 25 12 13 13 11 12 12 10 15 15 10 26 26 15 27 27 7 16 16 13 28 28 19 21 21 29 30 31 30 31 31 6 8 8 20 32 32 22 24 24 23 33 33 23 34 34 22 35 35 2 3 20 3 20 20 103.5827 111.8482 103.3095 113.8405 112.7139 108.7422 108.3122 107.4634 105.2986 119.3123 119.4426 121.2451 109.6626 131.4373 118.9 107.785 127.4747 124.7403 118.0207 121.8168 120.1625 121.4538 120.3397 118.2065 115.6602 115.1212 129.2185 115.6401 122.3221 122.0378 120.2346 120.1633 119.6021 110.7055 111.6824 111.2577 107.9899 107.6382 107.3884 122.5296 113.0389 124.4301 120.1969 120.5958 119.2074 119.993 120.0101 119.9969 120.2019 122.0612 117.7368 120.0056 121.0773 118.9171 120.0005 120.022 119.9774 105.0998 105.5529 113.6277 105.5569 113.5951 112.6318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 14 14 11 11 36 36 14 14 10 10 17 17 18 18 25 25 9 9 9 18 18 18 25 25 25 9 9 17 17 25 25 8 8 13 13 8 8 12 12 7 7 12 12 7 7 11 11 4 4 10 10 9 9 27 27 4 4 7 7 14 14 21 21 14 14 19 19 16 16 32 32 19 19 24 24 19 19 19 22 22 22 16 16 33 33 20 20 34 34 4 4 4 4 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 11 11 14 14 18 18 10 10 14 14 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 23 10 15 7 16 6 8 11 12 4 16 12 13 12 13 12 13 29 30 31 29 30 31 29 30 31 5 6 5 6 5 6 10 26 10 26 15 27 15 27 4 15 4 15 9 26 9 26 13 28 13 28 11 28 11 28 19 21 19 21 20 32 20 32 23 33 23 33 22 24 22 24 23 34 23 34 1 2 3 1 2 3 22 35 22 35 21 35 21 35 -0.0354 179.9925 0.0349 -179.9169 0.1091 179.702 -0.0057 -179.9986 -0.0186 179.9251 -61.2418 118.7681 62.6317 -117.3584 178.9962 -0.9939 -51.3664 69.0047 -171.0113 -177.5885 -57.2175 62.7666 69.1161 -170.5128 -50.5287 179.2499 -1.1662 -53.8742 125.7097 60.8499 -119.5663 179.9976 0.0737 -0.0125 -179.9364 179.9958 -0.0214 0.0059 179.9887 0.0269 180.0 -179.9792 -0.0061 -179.9953 -0.07 0.0124 179.9376 179.967 -0.017 -0.0006 -179.9847 0.0008 179.9849 -179.9824 0.0017 179.9686 0.0093 0.0246 -179.9347 -179.9658 0.0229 -0.0063 179.9824 179.9652 -0.0294 0.0056 -179.9889 -0.0015 179.9916 -179.9905 0.0027 0.0102 -179.9942 -179.983 0.0127 -179.9895 -59.8997 60.046 0.0037 120.0935 -119.9608 0.003 -179.9997 179.9977 -0.005 -0.0109 179.9918 179.9934 -0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 200 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 74460 LenC2= 11015 LenP2D= 35113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.49D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00252 0.00346 0.00781 0.01594 0.01646 0.01661 0.01964 0.02049 0.02082 0.02094 0.02110 0.02121 0.02124 0.02136 0.02140 0.02149 0.02154 0.02156 0.02158 0.02168 0.02195 0.02204 0.02237 0.02272 0.03915 0.04215 0.05045 0.05319 0.05513 0.05580 0.06304 0.10495 0.10669 0.14037 0.14730 0.15511 0.15906 0.15997 0.16000 0.16002 0.16005 0.16014 0.16040 0.16222 0.16242 0.18384 0.20869 0.22020 0.22501 0.23379 0.23502 0.23724 0.24206 0.24808 0.24960 0.24988 0.25003 0.25008 0.25100 0.25201 0.25963 0.27020 0.28554 0.28918 0.31655 0.33693 0.34125 0.34171 0.34250 0.34358 0.35018 0.35060 0.35185 0.35211 0.35294 0.35328 0.35684 0.35791 0.37765 0.40743 0.41257 0.42221 0.42323 0.42526 0.44538 0.45746 0.45886 0.46086 0.46263 0.46474 0.46579 0.47497 0.48585 0.50222 0.51577 0.51779 0.51900 0.52722 0.52871 0.61601 0.92821 RFO step: Lambda=-1.73430574D-07. 1 2 3 0.00178040 0.00000146 0.00000000 0.00000117 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.67118 2.68288 2.68923 2.66881 2.72394 2.64726 1.88318 2.36313 2.68006 2.50944 2.90535 2.93108 2.88740 2.08455 2.67641 2.69746 2.69346 2.66110 2.64096 2.06764 2.67371 2.07061 2.75887 2.06475 2.67936 2.68645 2.08526 2.08411 2.08745 2.66468 2.06859 2.67352 2.84147 2.66186 2.06711 2.66844 2.06659 2.06798 1.80598 1.90784 1.84145 1.95210 1.91255 1.89293 1.91805 1.91583 1.87042 2.10190 2.07671 2.10426 1.90423 2.27995 2.09901 1.88323 2.24568 2.15426 2.05425 2.11966 2.10918 2.13588 2.07359 2.07372 1.98989 2.04506 2.24823 2.01869 2.13711 2.12738 2.07634 2.11497 2.09188 1.91896 1.93043 1.93611 1.89665 1.89514 1.88555 2.13113 1.94437 2.20761 2.08486 2.07776 2.12056 2.11084 2.06970 2.10257 2.09390 2.08321 2.10608 2.08235 2.09452 2.10630 2.10254 2.09221 2.08843 1.85884 1.85325 1.97229 1.84026 1.96470 1.96462 -0.00067 3.13582 0.00058 -3.14117 0.03135 -3.09768 -0.00020 -3.14040 -0.00024 3.14153 -1.14249 1.97210 0.98899 -2.17960 3.02542 -0.14317 -0.98206 1.11267 -3.07853 -3.11039 -1.01566 1.07633 1.11991 -3.06854 -0.97656 1.72013 -1.40823 -2.41136 0.74348 -0.33044 2.82439 3.10962 -0.04662 -0.00454 3.12241 -3.10774 0.03667 0.00681 -3.13196 0.00057 -3.13624 3.14094 0.00413 3.13941 0.01237 -0.00067 -3.12770 -3.13781 0.00053 -0.00204 3.13630 -0.00338 3.14145 3.13540 -0.00296 3.13525 -0.00603 -0.00653 3.13537 -3.14145 -0.00382 -0.00016 3.13747 3.14064 0.00053 -0.00064 -3.14075 -0.00005 -3.12876 -3.13758 0.01689 0.00105 3.13836 3.12952 -0.01636 -3.03055 -0.92379 1.15325 0.12386 2.23062 -1.97552 0.00166 -3.13977 -3.14143 0.00033 -0.00186 3.13957 -3.13913 0.00229 -0.00006 -0.00006 -0.00003 -0.00011 0.00015 -0.00001 -0.00004 -0.00006 -0.00004 -0.00010 0.00001 -0.00006 -0.00007 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00003 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00006 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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0.00019 -0.00023 0.00004 0.00007 0.00007 -0.00014 -0.00007 0.00010 -0.00004 0.00000 0.00007 -0.00008 0.00003 0.00004 -0.00007 0.00000 0.00000 0.00001 0.00006 0.00001 -0.00002 0.00006 -0.00003 -0.00007 0.00023 0.00021 -0.00033 -0.00027 -0.00038 -0.00036 -0.00012 -0.00014 0.00028 0.00022 -0.00219 -0.00279 -0.00246 -0.00306 -0.00228 -0.00288 -0.00012 -0.00035 -0.00010 0.00017 -0.00006 0.00019 0.00009 -0.00015 0.00010 0.00045 0.00047 0.00016 0.00018 0.00020 0.00022 -0.00030 -0.00036 0.00030 0.00025 0.00046 0.00047 -0.00014 -0.00013 -0.00008 -0.00006 -0.00006 -0.00005 -0.00020 -0.00014 -0.00022 -0.00016 0.00023 0.00004 0.00022 0.00002 -0.00012 0.00007 -0.00013 0.00006 -0.00006 -0.00008 0.00000 -0.00002 -0.00002 -0.00007 0.00001 -0.00004 0.00004 0.00002 0.00001 0.00000 -0.00003 0.00016 0.00002 0.00021 0.00004 -0.00004 -0.00016 -0.00024 0.00131 0.00135 0.00136 0.00150 0.00154 0.00155 -0.00001 0.00003 0.00001 0.00005 -0.00002 -0.00005 0.00006 0.00003 2.67100 2.68276 2.68917 2.66843 2.72464 2.64731 1.88310 2.36306 2.67996 2.50918 2.90539 2.93099 2.88715 2.08456 2.67634 2.69749 2.69339 2.66112 2.64107 2.06763 2.67367 2.07061 2.75880 2.06475 2.67935 2.68643 2.08524 2.08415 2.08742 2.66469 2.06860 2.67352 2.84150 2.66186 2.06710 2.66843 2.06659 2.06797 1.80588 1.90771 1.84165 1.95197 1.91244 1.89314 1.91797 1.91585 1.87052 2.10189 2.07673 2.10423 1.90414 2.27990 2.09914 1.88343 2.24565 2.15409 2.05424 2.11970 2.10916 2.13588 2.07363 2.07367 1.98967 2.04482 2.24870 2.01877 2.13704 2.12737 2.07635 2.11498 2.09185 1.91890 1.93041 1.93612 1.89651 1.89514 1.88576 2.13132 1.94414 2.20765 2.08493 2.07784 2.12042 2.11077 2.06981 2.10253 2.09390 2.08328 2.10600 2.08239 2.09456 2.10623 2.10254 2.09221 2.08844 1.85890 1.85327 1.97228 1.84032 1.96468 1.96454 -0.00044 3.13603 0.00025 -3.14144 0.03097 -3.09804 -0.00033 -3.14055 0.00004 -3.14143 -1.14468 1.96931 0.98653 -2.18266 3.02314 -0.14605 -0.98217 1.11232 -3.07862 -3.11022 -1.01572 1.07652 1.12000 -3.06869 -0.97645 1.72058 -1.40776 -2.41119 0.74366 -0.33024 2.82461 3.10932 -0.04698 -0.00424 3.12265 -3.10728 0.03714 0.00668 -3.13209 0.00049 -3.13630 3.14088 0.00408 3.13921 0.01222 -0.00088 -3.12787 -3.13758 0.00057 -0.00182 3.13632 -0.00350 3.14152 3.13527 -0.00290 3.13519 -0.00612 -0.00653 3.13535 -3.14147 -0.00388 -0.00016 3.13743 3.14068 0.00055 -0.00062 -3.14075 -0.00008 -3.12860 -3.13757 0.01710 0.00109 3.13832 3.12937 -0.01659 -3.02924 -0.92244 1.15462 0.12536 2.23216 -1.97397 0.00165 -3.13974 -3.14142 0.00037 -0.00187 3.13952 -3.13907 0.00232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000023 0.008538 0.001780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.373836e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 5 6 7 7 8 8 8 8 9 9 10 10 11 12 13 13 14 15 16 16 17 17 17 19 19 20 20 21 21 22 22 23 24 24 24 11 14 18 36 18 10 14 9 17 18 25 12 13 11 12 15 26 15 27 16 28 19 21 29 30 31 20 32 22 24 23 33 23 34 35 1.4135 1.4197 1.4231 1.4123 1.4414 1.4009 0.9965 1.2505 1.4182 1.3279 1.5374 1.5511 1.5279 1.1031 1.4163 1.4274 1.4253 1.4082 1.3975 1.0941 1.4149 1.0957 1.4599 1.0926 1.4179 1.4216 1.1035 1.1029 1.1046 1.4101 1.0947 1.4148 1.5036 1.4086 1.0939 1.4121 1.0936 1.0943 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 18 10 9 9 9 17 17 18 8 8 12 7 7 11 4 4 10 9 9 10 9 9 15 4 4 7 11 11 13 14 14 19 8 8 8 29 29 30 5 5 6 16 16 20 19 19 22 16 16 23 20 20 23 21 21 22 1 1 1 2 2 3 4 5 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 14 36 14 17 18 25 18 25 25 12 13 13 11 12 12 10 15 15 10 26 26 15 27 27 7 16 16 13 28 28 19 21 21 29 30 31 30 31 31 6 8 8 20 32 32 22 24 24 23 33 33 23 34 34 22 35 35 2 3 20 3 20 20 103.4751 109.3112 105.5074 111.847 109.5811 108.4568 109.8962 109.7691 107.1671 120.4299 118.9865 120.5653 109.1042 130.6313 120.2644 107.9009 128.6682 123.4302 117.7 121.4476 120.847 122.3767 118.8078 118.8153 114.0123 117.1734 128.8143 115.6622 122.4476 121.89 118.9656 121.1786 119.8558 109.9483 110.6056 110.9307 108.67 108.5833 108.034 122.1047 111.4042 126.4867 119.4537 119.047 121.499 120.9424 118.5853 120.4682 119.9715 119.3591 120.6694 119.3101 120.0072 120.6822 120.4666 119.875 119.6585 106.5037 106.1836 113.004 105.4392 112.5692 112.5642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 14 14 11 11 36 36 14 14 10 10 17 17 18 18 25 25 9 9 9 18 18 18 25 25 25 9 9 17 17 25 25 8 8 13 13 8 8 12 12 7 7 12 12 7 7 11 11 4 4 10 10 9 9 27 27 4 4 7 7 14 14 21 21 14 14 19 19 16 16 32 32 19 19 24 24 19 19 19 22 22 22 16 16 33 33 20 20 34 4 4 4 4 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 11 11 14 14 18 18 10 10 14 14 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 10 15 7 16 6 8 11 12 4 16 12 13 12 13 12 13 29 30 31 29 30 31 29 30 31 5 6 5 6 5 6 10 26 10 26 15 27 15 27 4 15 4 15 9 26 9 26 13 28 13 28 11 28 11 28 19 21 19 21 20 32 20 32 23 33 23 33 22 24 22 24 23 34 23 34 1 2 3 1 2 3 22 35 22 35 21 35 21 -0.0381 179.6691 0.0334 -179.9758 1.796 -177.484 -0.0116 -179.9319 -0.0139 -180.0034 -65.4598 112.9931 56.6652 -124.882 173.3439 -8.2033 -56.2677 63.7515 -176.3865 -178.212 -58.1928 61.6692 64.1662 -175.8146 -55.9526 98.5561 -80.6854 -138.1605 42.5981 -18.933 161.8256 178.1681 -2.6711 -0.2602 178.9007 -178.0603 2.1012 0.3904 -179.4482 0.0326 -179.6935 179.9626 0.2365 179.8747 0.7085 -0.0381 -179.2043 -179.7831 0.0306 -0.1169 179.6968 -0.1934 179.9918 179.6451 -0.1697 179.6366 -0.3457 -0.3741 179.6436 -179.9918 -0.2187 -0.0093 179.7638 179.9457 0.0304 -0.0364 -179.9517 -0.0029 -179.2648 -179.7703 0.9678 0.0603 179.8148 179.3084 -0.9371 -173.6378 -52.9291 66.0766 7.0967 127.8053 -113.189 0.0949 -179.8954 -179.991 0.0188 -0.1063 179.884 -179.8591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.18200959999973 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0.000000 9.168931 7.666084 7.866464 3.626970 4.059734 3.243076 2.568148 2.564244 1.416296 1.408191 2.457171 0.000000 10.699847 9.482017 9.639063 3.744636 4.032187 4.536134 4.192430 2.555060 1.427434 2.796822 2.380669 2.469733 0.000000 6.177601 5.246769 5.365619 1.441445 7.259404 6.579092 1.327938 6.015956 4.549340 2.186741 2.240763 3.570995 4.552780 0.000000 9.780080 8.773853 8.900509 2.532589 5.233906 5.589850 3.654411 3.877403 2.490457 2.485850 1.397538 2.905403 1.414868 3.617481 0.000000 4.873531 4.300505 4.369161 2.476137 8.643914 7.882926 2.514986 7.463692 6.007530 3.625834 3.616747 4.981012 5.975761 1.459929 4.937363 0.000000 12.016048 10.494572 10.416585 6.418418 3.640368 2.969140 5.592396 1.551059 2.558189 4.459009 5.097835 3.181762 3.593301 6.572283 4.799455 7.968607 0.000000 11.855436 10.085702 10.553742 6.395200 1.400869 1.250513 5.476794 1.527947 2.504585 4.369112 5.078866 3.047464 3.633445 6.497204 4.836070 7.889694 2.520608 0.000000 3.726285 2.951390 3.059855 3.772527 9.221676 8.157433 2.986035 8.109047 6.760968 4.349571 4.715520 5.548413 6.975679 2.479239 6.096695 1.417859 8.491149 8.374846 0.000000 2.433152 2.432115 2.434802 4.918418 10.596604 9.523430 4.394373 9.518252 8.159997 5.744518 6.004700 6.958317 8.316919 3.770715 7.357417 2.442309 9.883562 9.770147 1.410090 0.000000 5.056002 5.041337 5.031242 2.854965 9.586342 9.059406 3.773215 8.410677 6.896854 4.648757 4.234811 6.053240 6.597206 2.510240 5.365051 1.421607 8.984134 8.938500 2.457261 2.818934 0.000000 2.778995 3.579906 3.483192 5.127519 11.380998 10.519012 5.221310 10.280600 8.839038 6.443456 6.402267 7.765116 8.779335 4.294603 7.657484 2.834798 10.721404 10.637187 2.457933 1.414768 2.448498 0.000000 4.190008 4.747052 4.669510 4.263555 10.913310 10.301513 4.961553 9.775167 8.272950 5.974333 5.639634 7.365440 8.005315 3.794494 6.769303 2.450685 10.307741 10.254331 2.831150 2.439566 1.408597 1.412077 0.000000 1.413529 1.419721 1.423080 6.256664 11.374196 10.073413 5.325911 10.361436 9.108415 6.737037 7.215789 7.807486 9.440191 4.983884 8.600823 3.810239 10.622537 10.485219 2.505644 1.503642 4.322428 2.533742 3.822981 0.000000 12.586159 11.085018 11.297021 6.176045 2.409057 3.298534 5.938519 1.103094 2.157405 4.573732 4.764392 3.450423 2.591500 6.688873 4.005740 8.148651 2.186321 2.132230 8.914771 10.315247 8.974384 10.982787 10.366798 11.241210 0.000000 9.161871 7.492840 7.723180 4.475551 4.090810 2.661780 2.896010 2.793978 2.195450 2.181790 3.454493 1.094146 3.469371 4.117240 3.999457 5.410797 3.117818 2.891386 5.715894 7.108868 6.625298 8.073537 7.854616 7.766077 3.843300 0.000000 11.762808 10.566713 10.721610 4.673214 4.001158 4.952734 5.287068 2.728071 2.178423 3.892292 3.379433 3.451042 1.095718 5.596817 2.167233 6.995959 3.779959 3.867994 8.041942 9.367274 7.521811 9.771729 8.928619 10.517450 2.300477 4.362792 0.000000 10.216311 9.391046 9.492900 2.871846 5.987691 6.588079 4.501681 4.752233 3.485505 3.482238 2.187570 3.998020 2.197510 4.192895 1.092620 5.346341 5.680363 5.749052 6.628679 7.787739 5.495216 7.898202 6.857365 9.123502 4.687283 5.092057 2.520420 0.000000 12.065014 10.712938 10.443094 6.246520 4.493864 4.020762 5.685681 2.188903 2.777890 4.536664 4.970610 3.474851 3.479255 6.524171 4.576953 7.899596 1.103470 3.479887 8.514604 9.881876 8.815135 10.630792 10.140801 10.694947 2.551081 3.635353 3.596993 5.354167 0.000000 11.327654 9.750493 9.637109 6.335055 4.089053 2.739273 5.143226 2.196846 2.847064 4.218665 5.119730 2.947787 4.090523 6.247125 5.121950 7.572823 1.102866 2.759352 7.929615 9.302064 8.698257 10.240607 9.961480 9.921246 3.102822 2.556059 4.517434 6.099952 1.792515 0.000000 13.029715 11.447086 11.393021 7.499906 3.719059 3.196680 6.650355 2.202302 3.518382 5.527359 6.159584 4.207343 4.483963 7.658458 5.773228 9.054675 1.104629 2.793077 9.543771 10.935609 10.081833 11.802049 11.405271 11.628218 2.513866 4.036362 4.480310 6.601814 1.792973 1.786286 0.000000 4.111093 2.784457 2.993848 4.106320 8.709565 7.436905 2.653703 7.632957 6.401692 4.071345 4.759597 5.081941 6.836083 2.675611 6.155334 2.171571 7.933427 7.786548 1.094652 2.190795 3.443186 3.456857 3.925676 2.729114 8.522510 5.057882 7.927725 6.840521 8.050518 7.273733 8.945573 0.000000 6.123215 6.102543 6.091329 2.479982 9.383768 9.099416 4.057443 8.193151 6.656969 4.622365 3.885063 6.017831 6.141504 2.729788 4.809116 2.177692 8.843739 8.828195 3.444023 3.912759 1.093869 3.442792 2.180043 5.416192 8.636606 6.741346 6.972758 4.751305 8.605897 8.690712 9.936677 4.338576 0.000000 2.405941 3.853423 3.699926 6.195839 12.446947 11.558134 6.293956 11.368801 9.931477 7.533146 7.487852 8.846442 9.866655 5.388102 8.728238 3.928355 11.792660 11.706278 3.445083 2.178309 3.442076 1.093591 2.183089 2.746444 12.075994 9.126055 10.852154 8.931392 11.697297 11.289711 12.870765 4.358262 4.351283 0.000000 4.822582 5.671097 5.559039 4.900230 11.686883 11.213053 5.915333 10.554294 9.030297 6.818119 6.310078 8.223917 8.623675 4.678930 7.313424 3.442448 11.125399 11.090631 3.925476 3.431430 2.171943 2.172742 1.094328 4.703658 11.073275 8.787773 9.479500 7.248103 10.903686 10.844537 12.226252 5.019997 2.511668 2.511638 0.000000 12.865704 10.983687 11.783156 7.564945 0.996534 2.398178 6.777522 3.288837 4.090885 5.755567 6.329815 4.626750 4.891808 7.710208 6.003435 9.035937 4.388824 1.969476 9.510972 10.856698 10.024301 11.694172 11.305978 11.548091 3.392451 4.498440 4.933907 6.774590 5.328770 4.677514 4.392291 8.944390 9.889478 12.737736 12.107129 0.000000 0.5035943 0.0845817 0.0762390 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 246 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 74460 LenC2= 10969 LenP2D= 34821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.86D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1233.09082816837 -1233.05171748209 0.039110686281 -1233.39245100285 -0.340733520760 -1233.17625654954 0.216194453306 -1233.48659023881 -0.310333689275 -1233.51361722900 -0.027026990188 -1233.51578181632 -0.002164587318 -1233.51596820309 -0.000186386773 -1233.51600315332 -0.000034950223 -1233.51600656693 -0.000003413615 -1233.51605632606 -0.000049759127 -1233.51605642161 -0.000000095554 -1233.51605673149 -0.000000309873 -1233.51605690885 -0.000000177368 -1233.51605692581 -0.000000016959 -1233.51605692695 -0.000000001134 -1233.51605692707 -0.000000000120 -1233.51605692712 -0.000000000049 -1233.51605693 18 1.229701585513e+03 -6.726334698741e+03 2.346304836950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63314209e+00 1.57624943e+00 2.65464653e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.040455218 0.014453107 -0.003399370 0.014913395 -0.027927205 -0.033498090 0.010146453 -0.018888844 0.041973317 -0.003965857 0.039400431 -0.005529670 0.026778253 -0.001160725 0.015631269 -0.023001304 -0.012727785 -0.033474799 -0.017252316 -0.022844339 0.002403250 0.019878404 -0.006917144 0.001076897 -0.001099653 -0.015137146 0.000458426 0.036712161 -0.020621101 0.005060355 0.030163167 0.029256918 -0.002639501 -0.004140826 -0.002677942 0.001426252 0.000461419 0.014178028 -0.001723833 -0.038991878 -0.020087378 0.000669841 -0.002324608 0.004000359 -0.000200451 0.000493345 -0.004982038 0.000694462 0.002589061 -0.000580084 0.007367030 -0.009909795 0.019181043 0.017816947 -0.001096688 -0.016791748 0.002178644 -0.002040432 0.001128637 -0.001395437 -0.005199979 0.018460414 -0.002694657 -0.015054846 0.006159938 -0.001643179 -0.000822471 0.005079990 -0.000620915 0.010587315 0.020836292 -0.002549730 0.004994448 0.004238022 0.000806302 0.000639241 -0.005449410 -0.000321656 0.005489876 0.001201696 -0.000226530 -0.000997622 0.006627029 -0.000954530 -0.002525884 0.003865937 0.003355295 -0.004556618 -0.003704324 0.000481354 0.004661458 -0.001506106 -0.001235952 0.005859268 -0.002508798 0.000560367 0.006703526 0.000667628 0.000214543 -0.005437686 -0.002265624 -0.000018328 -0.002519585 0.004781810 -0.000776112 0.000322475 -0.006739537 -0.009271812 0.041973317 0.013857048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1233.54376592569 -1233.54381192786 -0.000046002172 -1233.54381753438 -0.000005606521 -1233.54380440988 0.000013124501 -1233.54381895687 -0.000014546989 -1233.54381938256 -0.000000425692 -1233.54381947804 -0.000000095474 -1233.54381949062 -0.000000012588 -1233.54381949084 -0.000000000218 -1233.54381949088 -0.000000000035 -1233.54381949088 -0.000000000004 -1233.54381949 11 1.227948593029e+03 -6.662029999738e+03 2.315226175518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.309557 -24.303022 -24.301267 -18.850086 -18.821406 -18.777130 -14.025853 -10.155751 -10.046984 -10.015610 -9.984153 -9.958511 -9.958267 -9.958207 -9.944260 -9.944110 -9.941568 -9.941145 -9.940215 -9.938854 -9.935878 -9.930939 -9.925882 -9.902019 -1.189442 -1.115665 -1.108249 -1.046496 -1.026832 -0.946822 -0.873991 -0.824066 -0.804427 -0.757888 -0.742261 -0.724610 -0.696516 -0.681736 -0.648384 -0.625193 -0.616851 -0.588003 -0.574978 -0.569408 -0.553743 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130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13102 0.86124 1.03067 0.90990 1.10203 1.41254 1.39700 0.32557 0.49745 0.49690 1.13104 0.86124 1.03072 0.91539 1.37871 1.24579 1.28227 0.48791 0.39796 0.43078 1.13104 0.86124 1.03102 0.91500 1.40641 1.36060 1.13825 0.50432 0.46467 0.34979 1.13243 0.85919 0.95748 0.90996 1.01032 1.16018 1.23680 0.20524 0.33346 0.45927 1.13239 0.85935 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0.84643 0.22421 0.21125 0.13455 1.17471 0.81385 0.80981 0.26042 0.72758 0.87511 0.80896 0.14162 0.09677 0.11003 1.17436 0.81387 0.75106 0.61375 0.91939 0.95351 0.74117 0.07466 0.21217 0.20081 1.17428 0.81402 0.75363 0.40407 0.91920 0.88403 0.82964 -0.15822 -0.15161 0.22939 1.17439 0.81398 0.75502 0.56992 0.93413 0.93447 0.73831 0.06342 0.14525 0.21942 1.17440 0.81402 0.75471 0.57536 0.96029 0.90476 0.74113 0.17913 0.04500 0.22219 1.17440 0.81412 0.75453 0.53316 0.92071 0.93601 0.75440 -0.02118 0.10411 0.23680 1.17489 0.81366 0.81200 0.38338 0.74163 0.84809 0.69142 0.10266 0.11131 0.08014 0.51335 0.23638 0.50786 0.19857 0.51486 0.24338 0.51101 0.23232 0.50958 0.26049 0.50864 0.24506 0.51020 0.26310 0.50641 0.19347 0.51177 0.21684 0.51095 0.21813 0.51428 0.24405 0.47240 0.14923 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 F F F O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.164321 -0.161816 -0.162339 -0.264323 -0.407144 -0.232836 -0.049252 -0.351469 0.548433 0.032888 0.230009 -0.493071 -0.435957 0.073810 -0.358223 0.338190 -0.692696 0.181136 -0.454729 0.301576 -0.348301 -0.370998 -0.207051 0.240809 0.250268 0.293579 0.241765 0.256675 0.229935 0.246294 0.226693 0.300117 0.271385 0.270924 0.241667 0.378374 0.00000 1.29279322e+00 2.09697531e+00 -1.99311107e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2860 5.3300 -0.5066 6.2819 -124.6707 -137.2937 -135.8886 -12.5566 1.8473 1.2251 7.9470 -4.6761 -3.2709 -12.5566 1.8473 1.2251 106.2373 69.8676 -26.7216 -15.8495 97.8321 -26.7170 23.4713 -15.0366 -14.6222 21.8618 -13145.2306 -2015.5429 -513.6470 -521.4878 -144.3135 134.2773 11.0695 -210.9985 70.8368 -2608.0949 -2231.7230 -424.7645 125.2909 -73.0737 -67.5903 0 -1233.5438195 6.761E-9 4.661E-5 5.9083985,-3.4765374,-2.4318611,-9.3355158,1.3734121,0.9108212 C01 [X(C17H12F3N1O3)] 1.2927932 2.0969753 -0.1993111 @ 0.000063675 -0.000005811 0.000008281 -0.000010257 0.000041909 0.000036787 -0.000006257 0.000025594 -0.000023906 0.000188768 0.000118195 -0.000021096 0.000003196 0.000025900 -0.000015747 0.000013225 0.000056882 0.000024539 0.000018686 0.000129365 -0.000037351 0.000036733 -0.000048721 0.000020431 -0.000022855 0.000011956 -0.000028142 -0.000018606 0.000016273 0.000003140 -0.000159777 -0.000028039 -0.000009624 0.000042800 -0.000007404 0.000011711 -0.000006751 -0.000009899 0.000009232 -0.000075941 -0.000273710 0.000053684 0.000031291 0.000005810 0.000016243 0.000009316 0.000033893 0.000000323 0.000032950 0.000010117 -0.000074737 -0.000065094 -0.000073330 0.000001225 0.000013504 0.000041120 -0.000009644 0.000002419 -0.000031539 -0.000002852 0.000017106 -0.000019057 0.000002537 0.000012531 -0.000004033 0.000021117 -0.000011617 0.000011195 0.000002240 -0.000057460 -0.000055047 -0.000013786 0.000018078 -0.000000168 -0.000006030 -0.000007246 0.000003545 -0.000009940 -0.000005028 0.000005202 -0.000006177 -0.000002342 -0.000003387 -0.000001038 -0.000009660 -0.000007304 -0.000003673 -0.000020246 0.000000119 0.000014460 -0.000006192 0.000010529 0.000000298 -0.000010955 -0.000006531 -0.000002800 -0.000012092 0.000002287 -0.000000045 0.000001223 0.000006191 -0.000001972 0.000002706 -0.000003858 0.000001184 0.000000167 0.000021755 0.000041125 323.18200959999973 AuxInfo=1/0/N:17,23,21,22,13,15,19,12,8,9,16,20,10,11,14,18,24,1,2,3,7,5,6,4/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,23.1/rA:36FFFOOO1N2CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s4s10;s9s10;s9;s4s7;s11s13;s14;s8;s5s6s8;s16;s19;s16;s20;s21s22;s1s2s3s20;s8;s12;s13;s15;s17;s17;s17;s19;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000039955 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H12F3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.18200959999973 0 1 AuxInfo=1/0/N:17,23,21,22,13,15,19,12,8,9,16,20,10,11,14,18,24,1,2,3,7,5,6,4/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,23.1/rA:36FFFOOO1N2CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s4s10;s9s10;s9;s4s7;s11s13;s14;s8;s5s6s8;s16;s19;s16;s20;s21s22;s1s2s3s20;s8;s12;s13;s15;s17;s17;s17;s19;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18094.inp" -scrdir="/scratch/" chk=000039955-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000039955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000048 0.165446 0.028729 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.161309e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1885.3114115677 264 624 264 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.18200959999973 AuxInfo=1/0/N:17,23,21,22,13,15,19,12,8,9,16,20,10,11,14,18,24,1,2,3,7,5,6,4/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,23.1/rA:36FFFOOO1N2CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s4s10;s9s10;s9;s4s7;s11s13;s14;s8;s5s6s8;s16;s19;s16;s20;s21s22;s1s2s3s20;s8;s12;s13;s15;s17;s17;s17;s19;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270209 0.000000 2.268157 2.261963 0.000000 7.348746 6.592416 6.683977 0.000000 12.705597 10.926795 11.574603 6.994521 0.000000 11.455266 9.563019 10.075726 6.747750 2.321265 0.000000 6.653641 5.342511 5.519216 2.323585 6.372812 5.412128 0.000000 11.729552 10.168267 10.365184 5.713614 2.420611 2.484104 5.124220 0.000000 10.443809 9.011238 9.199009 4.177101 3.299496 3.225515 3.790886 1.537446 0.000000 8.050272 6.736545 6.909705 2.294231 5.220195 4.556554 1.418225 3.838745 2.417245 0.000000 8.417283 7.388908 7.518669 1.412274 5.688708 5.544759 2.316479 4.321272 2.784988 1.425320 0.000000 9.168930 7.666085 7.866463 3.626969 4.059734 3.243077 2.568148 2.564244 1.416296 1.408191 2.457170 0.000000 10.699846 9.482017 9.639063 3.744636 4.032188 4.536135 4.192431 2.555060 1.427434 2.796822 2.380668 2.469733 0.000000 6.177600 5.246770 5.365619 1.441445 7.259405 6.579092 1.327939 6.015956 4.549340 2.186741 2.240764 3.570995 4.552781 0.000000 9.780079 8.773853 8.900509 2.532589 5.233906 5.589850 3.654411 3.877402 2.490456 2.485850 1.397537 2.905402 1.414867 3.617481 0.000000 4.873531 4.300506 4.369161 2.476137 8.643915 7.882927 2.514986 7.463692 6.007530 3.625834 3.616747 4.981012 5.975761 1.459928 4.937363 0.000000 12.016048 10.494572 10.416585 6.418418 3.640369 2.969141 5.592396 1.551059 2.558189 4.459009 5.097835 3.181762 3.593302 6.572284 4.799454 7.968607 0.000000 11.855436 10.085703 10.553743 6.395199 1.400868 1.250513 5.476795 1.527948 2.504585 4.369112 5.078865 3.047465 3.633445 6.497204 4.836069 7.889694 2.520609 0.000000 3.726285 2.951391 3.059855 3.772527 9.221676 8.157434 2.986036 8.109047 6.760968 4.349571 4.715521 5.548414 6.975680 2.479239 6.096695 1.417859 8.491149 8.374847 0.000000 2.433152 2.432114 2.434802 4.918418 10.596604 9.523430 4.394372 9.518252 8.159996 5.744517 6.004700 6.958316 8.316919 3.770714 7.357417 2.442309 9.883561 9.770147 1.410089 0.000000 5.056002 5.041337 5.031241 2.854966 9.586342 9.059406 3.773216 8.410677 6.896853 4.648756 4.234812 6.053240 6.597206 2.510240 5.365051 1.421607 8.984134 8.938500 2.457261 2.818934 0.000000 2.778995 3.579906 3.483192 5.127519 11.380998 10.519013 5.221310 10.280600 8.839038 6.443456 6.402267 7.765116 8.779335 4.294603 7.657484 2.834798 10.721405 10.637188 2.457933 1.414769 2.448498 0.000000 4.190007 4.747051 4.669510 4.263555 10.913310 10.301514 4.961554 9.775167 8.272950 5.974333 5.639635 7.365440 8.005315 3.794494 6.769303 2.450685 10.307740 10.254331 2.831149 2.439566 1.408597 1.412077 0.000000 1.413528 1.419721 1.423081 6.256664 11.374196 10.073413 5.325911 10.361436 9.108415 6.737037 7.215789 7.807486 9.440191 4.983884 8.600823 3.810239 10.622536 10.485219 2.505644 1.503642 4.322427 2.533742 3.822980 0.000000 12.586158 11.085018 11.297020 6.176045 2.409057 3.298534 5.938518 1.103094 2.157405 4.573732 4.764392 3.450423 2.591500 6.688873 4.005740 8.148651 2.186321 2.132229 8.914771 10.315246 8.974384 10.982787 10.366798 11.241210 0.000000 9.161871 7.492841 7.723181 4.475550 4.090810 2.661780 2.896010 2.793977 2.195449 2.181790 3.454493 1.094146 3.469371 4.117241 3.999456 5.410798 3.117817 2.891385 5.715895 7.108868 6.625298 8.073538 7.854616 7.766077 3.843299 0.000000 11.762808 10.566713 10.721609 4.673214 4.001158 4.952734 5.287067 2.728070 2.178422 3.892291 3.379432 3.451042 1.095718 5.596816 2.167232 6.995958 3.779958 3.867993 8.041942 9.367273 7.521811 9.771729 8.928619 10.517450 2.300477 4.362791 0.000000 10.216311 9.391047 9.492900 2.871846 5.987691 6.588079 4.501682 4.752233 3.485505 3.482238 2.187570 3.998020 2.197510 4.192895 1.092621 5.346341 5.680363 5.749053 6.628680 7.787739 5.495217 7.898203 6.857366 9.123502 4.687283 5.092057 2.520420 0.000000 12.065013 10.712938 10.443093 6.246519 4.493864 4.020761 5.685680 2.188902 2.777889 4.536663 4.970610 3.474850 3.479255 6.524171 4.576952 7.899596 1.103469 3.479887 8.514604 9.881875 8.815135 10.630792 10.140800 10.694946 2.551080 3.635352 3.596993 5.354167 0.000000 11.327654 9.750494 9.637108 6.335055 4.089054 2.739273 5.143226 2.196847 2.847064 4.218666 5.119730 2.947788 4.090524 6.247126 5.121950 7.572824 1.102866 2.759353 7.929616 9.302063 8.698257 10.240608 9.961481 9.921246 3.102822 2.556059 4.517434 6.099953 1.792515 0.000000 13.029715 11.447086 11.393021 7.499905 3.719060 3.196680 6.650355 2.202302 3.518382 5.527359 6.159584 4.207344 4.483963 7.658458 5.773227 9.054675 1.104630 2.793078 9.543771 10.935609 10.081834 11.802050 11.405271 11.628218 2.513865 4.036361 4.480310 6.601814 1.792973 1.786286 0.000000 4.111093 2.784458 2.993848 4.106319 8.709565 7.436906 2.653702 7.632957 6.401691 4.071345 4.759597 5.081941 6.836083 2.675611 6.155334 2.171571 7.933426 7.786548 1.094653 2.190795 3.443186 3.456857 3.925676 2.729114 8.522510 5.057883 7.927724 6.840521 8.050517 7.273734 8.945573 0.000000 6.123215 6.102544 6.091330 2.479982 9.383768 9.099416 4.057443 8.193151 6.656968 4.622364 3.885063 6.017830 6.141503 2.729787 4.809116 2.177692 8.843738 8.828195 3.444023 3.912760 1.093870 3.442793 2.180044 5.416193 8.636606 6.741346 6.972758 4.751305 8.605896 8.690712 9.936676 4.338576 0.000000 2.405941 3.853423 3.699927 6.195839 12.446947 11.558134 6.293956 11.368800 9.931477 7.533146 7.487852 8.846442 9.866655 5.388102 8.728238 3.928355 11.792660 11.706278 3.445082 2.178309 3.442075 1.093591 2.183088 2.746444 12.075994 9.126055 10.852154 8.931392 11.697297 11.289711 12.870765 4.358261 4.351284 0.000000 4.822581 5.671097 5.559039 4.900231 11.686884 11.213054 5.915334 10.554294 9.030297 6.818119 6.310079 8.223917 8.623675 4.678930 7.313425 3.442448 11.125399 11.090631 3.925476 3.431430 2.171943 2.172742 1.094328 4.703657 11.073275 8.787774 9.479500 7.248103 10.903686 10.844538 12.226252 5.019997 2.511669 2.511638 0.000000 12.865704 10.983688 11.783156 7.564945 0.996533 2.398179 6.777522 3.288837 4.090886 5.755567 6.329815 4.626750 4.891809 7.710208 6.003434 9.035938 4.388825 1.969475 9.510972 10.856698 10.024301 11.694172 11.305978 11.548092 3.392451 4.498440 4.933907 6.774591 5.328769 4.677515 4.392291 8.944390 9.889478 12.737736 12.107129 0.000000 C17H12F3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.18200959999973 AuxInfo=1/0/N:17,23,21,22,13,15,19,12,8,9,16,20,10,11,14,18,24,1,2,3,7,5,6,4/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,23.1/rA:36FFFOOO1N2CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s4s10;s9s10;s9;s4s7;s11s13;s14;s8;s5s6s8;s16;s19;s16;s20;s21s22;s1s2s3s20;s8;s12;s13;s15;s17;s17;s17;s19;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5035943 0.0845817 0.0762390 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 74460 LenC2= 10969 LenP2D= 34821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.86D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1233.12940200762 -1233.05835739726 0.071044610354 -1233.41599062394 -0.357633226678 -1233.30898596360 0.107004660343 -1233.52236995123 -0.213383987628 -1233.54180809962 -0.019438148399 -1233.54347202624 -0.001663926613 -1233.54372110929 -0.000249083054 -1233.54377780486 -0.000056695567 -1233.54378208489 -0.000004280033 -1233.54382321696 -0.000041132067 -1233.54382320058 0.000000016381 -1233.54382363106 -0.000000430488 -1233.54382379756 -0.000000166495 -1233.54382383227 -0.000000034713 -1233.54382383537 -0.000000003092 -1233.54382383557 -0.000000000205 -1233.54382383558 -0.000000000009 -1233.54382384 18 1.227948575393e+03 -6.662029953948e+03 2.315226143152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353680. IVT= 231310 IEndB= 231310 NGot= 939524096 MDV= 327475097 LenX= 327475097 LenY= 327404960 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133320. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 8.81D+02 2.38D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 2.04D+02 2.77D+00. 108 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.05D+00 1.06D-01. 108 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 6.39D-04 4.00D-03. 94 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.91D-07 3.97D-05. 23 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.72D-11 4.83D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 4.55D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 552 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.340 -9.690 198.827 6.752 -7.480 109.895 613.749 -8.203 442.078 12.006 -29.825 173.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3062.200S Sun May 7 13:54:25 2017 -24.30956 -24.30302 -24.30127 -18.85009 -18.82141 -18.77713 -14.02585 -10.15575 -10.04698 -10.01561 -9.98415 -9.95851 -9.95827 -9.95821 -9.94426 -9.94411 -9.94157 -9.94114 -9.94021 -9.93885 -9.93588 -9.93094 -9.92588 -9.90202 -1.18944 -1.11566 -1.10825 -1.04650 -1.02683 -0.94682 -0.87399 -0.82407 -0.80443 -0.75789 -0.74226 -0.72461 -0.69652 -0.68174 -0.64838 -0.62519 -0.61685 -0.58800 -0.57498 -0.56941 -0.55374 -0.53507 -0.52077 -0.51569 -0.51486 -0.47910 -0.47467 -0.46752 -0.45911 -0.44261 -0.43594 -0.43389 -0.42188 -0.41832 -0.41214 -0.40446 -0.40051 -0.39164 -0.38904 -0.38870 -0.37285 -0.37038 -0.36352 -0.36010 -0.35994 -0.35461 -0.34755 -0.34618 -0.34399 -0.33663 -0.33079 -0.32579 -0.32255 -0.31936 -0.31440 -0.28602 -0.27374 -0.26283 -0.25475 -0.24517 -0.23248 -0.22356 -0.10910 -0.08357 -0.06780 -0.05440 -0.03960 -0.01132 0.02784 0.02980 0.03968 0.05041 0.05289 0.07546 0.08555 0.08647 0.08938 0.10668 0.10783 0.11036 0.11475 0.12400 0.13065 0.13598 0.14029 0.14759 0.15374 0.16093 0.16314 0.16549 0.16785 0.17449 0.20251 0.20622 0.20991 0.21445 0.21966 0.22768 0.23323 0.23426 0.23705 0.24254 0.25309 0.25888 0.26930 0.27465 0.27910 0.28263 0.28936 0.29565 0.30076 0.31119 0.32051 0.32136 0.32837 0.33298 0.33783 0.34481 0.34917 0.35221 0.35405 0.35981 0.36838 0.37510 0.37713 0.38054 0.38760 0.38924 0.39478 0.39667 0.40209 0.40768 0.41543 0.42551 0.43083 0.44105 0.44991 0.46483 0.46717 0.47391 0.47766 0.48678 0.49320 0.51157 0.51708 0.53335 0.54670 0.55899 0.58180 0.59109 0.59838 0.60548 0.61331 0.62928 0.64114 0.64304 0.65454 0.65590 0.67231 0.68639 0.69372 0.70469 0.72407 0.75745 0.75914 0.76585 0.77146 0.78669 0.79848 0.80448 0.82462 0.83503 0.85578 0.87562 0.88370 0.88695 0.90293 0.92735 0.93238 0.94694 0.95193 0.95512 0.96618 0.97849 0.98254 1.00508 1.02251 1.02922 1.04678 1.04998 1.05633 1.08174 1.08532 1.10287 1.11472 1.11647 1.12364 1.13334 1.14705 1.17689 1.18285 1.19246 1.22021 1.30208 1.30765 1.33989 1.35801 1.44479 1.44670 1.49673 1.60607 1.69641 1.76619 1.77499 1.85926 2.18620 22.23017 22.34304 22.40539 22.42907 22.47529 22.52604 22.53614 22.56061 22.58144 22.59594 22.62489 22.65303 22.65934 22.68968 22.69822 22.75592 22.76749 31.54049 41.44260 41.51594 41.52974 52.89674 52.93323 53.06039 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 F F F O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.164323 -0.161817 -0.162339 -0.264321 -0.407140 -0.232838 -0.049250 -0.351483 0.548429 0.032852 0.230004 -0.493064 -0.435939 0.073793 -0.358212 0.338164 -0.692712 0.181146 -0.454701 0.301575 -0.348284 -0.370986 -0.207044 0.240806 0.250286 0.293591 0.241757 0.256680 0.229938 0.246295 0.226697 0.300110 0.271375 0.270916 0.241665 0.378374 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F F O O O N C C C C C C C C C C C C C C C C C -0.164323 -0.161817 -0.162339 -0.264321 -0.028766 -0.232838 -0.049250 -0.101197 0.548429 0.032852 0.230004 -0.199473 -0.194182 0.073793 -0.101532 0.338164 0.010218 0.181146 -0.154591 0.301575 -0.076909 -0.100070 0.034621 0.240806 0.00000 1.29680018e+00 2.09835751e+00 -1.53661737e-01 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